PubChemLite - 1-docosadienoyl-2-eicosapentaenoyl-3-osbondoyl-glycerol (C67H106O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,33,36,40-41,43-44,49-50,52-53,64H,4-8,10-11,13-15,22-24,31-32,34-35,37-39,42,45-48,51,54-63H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,43-40-,44-41-,52-49-,53-50-

InChIKey

RGZPJKLAECARNG-IKEQSCLMSA-N

Compound name

[3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1007.8062	331.6
[M+Na]+	1029.7882	340.0
[M-H]-	1005.7917	319.4
[M+NH4]+	1024.8328	342.1
[M+K]+	1045.7621	348.3
[M+H-H2O]+	989.79621	331.5
[M+HCOO]-	1051.7972	332.4
[M+CH3COO]-	1065.8128	331.6
[M+Na-2H]-	1027.7736	311.0
[M]+	1006.7984	332.7
[M]-	1006.7995	332.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1007.8062

331.6

[M+Na]+

1029.7882

340.0

[M-H]-

1005.7917

319.4

[M+NH4]+

1024.8328

342.1

[M+K]+

1045.7621

348.3

[M+H-H2O]+

989.79621

331.5

[M+HCOO]-

1051.7972

332.4

[M+CH3COO]-

1065.8128

331.6

[M+Na-2H]-

1027.7736

311.0

[M]+

1006.7984

332.7

[M]-

1006.7995

332.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-docosadienoyl-2-eicosapentaenoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe